OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Kakkalidone


Physiochemical Properties
Molecular Weight 476.434 nRot 6
Heavy Atom Molecular Weight 452.242 nRig 24
Exact Molecular Weight 476.132 nRing 4
Solubility: LogS -4.009 nHRing 2
Solubility: LogP 0.826 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 63.235
nHD 5 BPOL 33.625
Medicinal Chemistry Properties
QED 0.333
Synth 3.877
Natural Product Likeliness 1.753
NR-PPAR-gamma 0.812
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.094
HIA 0.082
CACO-2 -5.904
Distribution
MDCK 0.0000281
BBB 0.154
PPB 0.768788
VDSS 0.713
Metabolism
FU 0.190631
CYP1A2-inh 0.041
CYP1A2-sub 0.642
CYP2c19-inh 0.033
CYP2c19-sub 0.134
CYP2c9-inh 0.039
CYP2c9-sub 0.652
CYP2d6-inh 0.224
CYP2d6-sub 0.386
CYP3a4-inh 0.128
CYP3a4-sub 0.053
Excretion
CL 3.289
T12 0.45
Toxicity
hERG 0.199
Ames 0.453
ROA 0.075
SkinSen 0.127
Carcinogencity 0.15
EI 0.014
Respiratory 0.017
NR-Aromatase 0.354
Antiviral Prediction
Antiviral Yes
Prediction 0.962219
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